tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

C38H53N5O11S2 — CID 159966724

About tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate

tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (PubChem CID 159966724) has the molecular formula C38H53N5O11S2 and a molecular weight of 820.00 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
• PubChem CID: 159966724
• Molecular Formula: C38H53N5O11S2
• Molecular Weight: 820.00 g/mol
• Exact Mass: 819.32
• IUPAC Name: tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
• SMILES: COC(=O)c1cc(N)c(N2CCN(C(=O)OC(C)(C)C)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCC[C@@H]3C(C)C
• InChI: InChI=1S/C21H31N3O7S.C17H22N2O4S/c1-12(2)17-18(25)23(8-9-24(17)20(27)31-21(3,4)5)15-11-16(32(7,28)29)13(10-14(15)22)19(26)30-6;1-10(2)11-6-5-7-19-14-9-15(24(4,21)22)12(17(20)23-3)8-13(14)18-16(11)19/h10-12,17H,8-9,22H2,1-7H3;8-11H,5-7H2,1-4H3/t17-;11-/m11/s1
• InChIKey: OEAJEUANZDPHKB-DYGAJBEPSA-N
• XLogP: 4.83
• TPSA: 214.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.00
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?

The IUPAC name of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate (CID 159966724) is tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is COC(=O)c1cc(N)c(N2CCN(C(=O)OC(C)(C)C)[C@H](C(C)C)C2=O)cc1S(C)(=O)=O.COC(=O)c1cc2nc3n(c2cc1S(C)(=O)=O)CCC[C@@H]3C(C)C.

What is the InChIKey of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?

The InChIKey is OEAJEUANZDPHKB-DYGAJBEPSA-N. The full InChI is InChI=1S/C21H31N3O7S.C17H22N2O4S/c1-12(2)17-18(25)23(8-9-24(17)20(27)31-21(3,4)5)15-11-16(32(7,28)29)13(10-14(15)22)19(26)30-6;1-10(2)11-6-5-7-19-14-9-15(24(4,21)22)12(17(20)23-3)8-13(14)18-16(11)19/h10-12,17H,8-9,22H2,1-7H3;8-11H,5-7H2,1-4H3/t17-;11-/m11/s1.

What are the key properties of tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate?

tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate has a molecular weight of 820.00 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate is sourced from PubChem (CID 159966724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).